Commit 527cc498 authored by Lee-Ping's avatar Lee-Ping
Browse files

Compiles

parent 93e81862
...@@ -77,7 +77,7 @@ void MonteCarloBarostatImpl::updateContextState(ContextImpl& context) { ...@@ -77,7 +77,7 @@ void MonteCarloBarostatImpl::updateContextState(ContextImpl& context) {
double deltaVolume = volumeScale*2*(genrand_real2(random)-0.5); double deltaVolume = volumeScale*2*(genrand_real2(random)-0.5);
double newVolume = volume+deltaVolume; double newVolume = volume+deltaVolume;
double lengthScale = std::pow(newVolume/volume, 1.0/3.0); double lengthScale = std::pow(newVolume/volume, 1.0/3.0);
kernel.getAs<ApplyMonteCarloBarostatKernel>().scaleCoordinates(context, lengthScale); kernel.getAs<ApplyMonteCarloBarostatKernel>().scaleCoordinates(context, lengthScale, lengthScale, lengthScale);
context.getOwner().setPeriodicBoxVectors(box[0]*lengthScale, box[1]*lengthScale, box[2]*lengthScale); context.getOwner().setPeriodicBoxVectors(box[0]*lengthScale, box[1]*lengthScale, box[2]*lengthScale);
// Compute the energy of the modified system. // Compute the energy of the modified system.
......
...@@ -35,6 +35,7 @@ ...@@ -35,6 +35,7 @@
#include "openmm/internal/AssertionUtilities.h" #include "openmm/internal/AssertionUtilities.h"
#include "openmm/MonteCarloBarostat.h" #include "openmm/MonteCarloBarostat.h"
#include "openmm/MonteCarloAnisotropicBarostat.h"
#include "openmm/Context.h" #include "openmm/Context.h"
#include "CudaPlatform.h" #include "CudaPlatform.h"
#include "openmm/NonbondedForce.h" #include "openmm/NonbondedForce.h"
......
...@@ -35,6 +35,7 @@ ...@@ -35,6 +35,7 @@
#include "openmm/internal/AssertionUtilities.h" #include "openmm/internal/AssertionUtilities.h"
#include "openmm/MonteCarloBarostat.h" #include "openmm/MonteCarloBarostat.h"
#include "openmm/MonteCarloAnisotropicBarostat.h"
#include "openmm/Context.h" #include "openmm/Context.h"
#include "OpenCLPlatform.h" #include "OpenCLPlatform.h"
#include "openmm/NonbondedForce.h" #include "openmm/NonbondedForce.h"
......
...@@ -35,6 +35,7 @@ ...@@ -35,6 +35,7 @@
#include "openmm/internal/AssertionUtilities.h" #include "openmm/internal/AssertionUtilities.h"
#include "openmm/MonteCarloBarostat.h" #include "openmm/MonteCarloBarostat.h"
#include "openmm/MonteCarloAnisotropicBarostat.h"
#include "openmm/Context.h" #include "openmm/Context.h"
#include "ReferencePlatform.h" #include "ReferencePlatform.h"
#include "openmm/NonbondedForce.h" #include "openmm/NonbondedForce.h"
......
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